REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1f95_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSCDKSTQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 1.855 117.555 115.700 -0.000 0.000 2.336 2 S HA 0.045 4.515 4.470 -0.000 0.000 0.214 2 S C -0.547 174.053 174.600 -0.000 0.000 1.032 2 S CA 1.200 59.400 58.200 -0.000 0.000 1.001 2 S CB 0.520 63.720 63.200 -0.000 0.000 0.953 2 S HN 0.557 8.867 8.310 -0.000 0.000 0.430 3 C N -0.735 118.565 119.300 -0.000 0.000 3.038 3 C HA 0.138 4.598 4.460 -0.000 0.000 0.371 3 C C -1.996 172.994 174.990 -0.000 0.000 1.115 3 C CA -1.299 57.718 59.018 -0.000 0.000 1.091 3 C CB 1.328 29.068 27.740 -0.000 0.000 1.426 3 C HN -0.396 7.834 8.230 -0.000 0.000 0.542 4 D N 2.552 122.952 120.400 -0.000 0.000 2.406 4 D HA -0.157 4.483 4.640 -0.000 0.000 0.234 4 D C -0.963 175.337 176.300 -0.000 0.000 1.196 4 D CA 0.494 54.494 54.000 -0.000 0.000 0.881 4 D CB 0.585 41.385 40.800 -0.000 0.000 1.205 4 D HN -0.032 8.338 8.370 -0.000 0.000 0.453 5 K N 0.024 120.424 120.400 -0.000 0.000 2.535 5 K HA 0.169 4.489 4.320 -0.000 0.000 0.251 5 K C -0.861 175.739 176.600 -0.000 0.000 0.942 5 K CA -0.833 55.454 56.287 -0.000 0.000 0.798 5 K CB 2.477 34.977 32.500 -0.000 0.000 1.267 5 K HN 0.105 8.355 8.250 -0.000 0.000 0.434 6 S N 1.884 117.584 115.700 -0.000 0.000 2.429 6 S HA 0.138 4.608 4.470 -0.000 0.000 0.302 6 S C 0.185 174.785 174.600 -0.000 0.000 1.115 6 S CA -0.635 57.565 58.200 -0.000 0.000 1.095 6 S CB 0.489 63.689 63.200 -0.000 0.000 0.987 6 S HN 0.050 8.360 8.310 -0.000 0.000 0.474 7 T N 2.654 117.208 114.554 -0.000 0.000 2.922 7 T HA 0.171 4.521 4.350 -0.000 0.000 0.285 7 T C -0.764 173.936 174.700 -0.000 0.000 1.005 7 T CA -0.193 61.907 62.100 -0.000 0.000 1.061 7 T CB 0.889 69.757 68.868 -0.000 0.000 1.007 7 T HN 0.209 8.449 8.240 -0.000 0.000 0.502 8 Q N 2.786 122.586 119.800 -0.000 0.000 2.430 8 Q HA 0.101 4.441 4.340 -0.000 0.000 0.253 8 Q C -1.460 174.540 176.000 -0.000 0.000 0.945 8 Q CA -0.159 55.644 55.803 -0.000 0.000 0.964 8 Q CB 1.479 30.217 28.738 -0.000 0.000 1.460 8 Q HN 0.269 8.539 8.270 -0.000 0.000 0.428 9 T N 0.000 114.554 114.554 -0.000 0.000 3.816 9 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 9 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 9 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 9 T HN 0.000 8.240 8.240 -0.000 0.000 0.658